(3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde

C7H7NO2 — CID 126627046

IUPAC(3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde
SMILESO=CC1=C/C(=N\O)C=CC1
InChIInChI=1S/C7H7NO2/c9-5-6-2-1-3-7(4-6)8-10/h1,3-5,10H,2H2/b8-7-
InChIKeyOTSXOOZASHDVTA-FPLPWBNLSA-N
MW137.14 g/mol
LogP0.90
Rot. Bonds1

About (3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde

(3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde (PubChem CID 126627046) has the molecular formula C7H7NO2 and a molecular weight of 137.14 g/mol. Its IUPAC name is (3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde.

Molecular Properties

Compound Name(3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde
PubChem CID126627046
Molecular FormulaC7H7NO2
Molecular Weight137.14 g/mol
Exact Mass137.05
IUPAC Name(3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde
SMILESO=CC1=C/C(=N\O)C=CC1
InChIInChI=1S/C7H7NO2/c9-5-6-2-1-3-7(4-6)8-10/h1,3-5,10H,2H2/b8-7-
InChIKeyOTSXOOZASHDVTA-FPLPWBNLSA-N
XLogP0.90
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.14
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde?
The IUPAC name of (3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde (CID 126627046) is (3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde.
What is the SMILES notation for (3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde?
The canonical SMILES for (3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde is O=CC1=C/C(=N\O)C=CC1.
What is the InChIKey of (3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde?
The InChIKey is OTSXOOZASHDVTA-FPLPWBNLSA-N. The full InChI is InChI=1S/C7H7NO2/c9-5-6-2-1-3-7(4-6)8-10/h1,3-5,10H,2H2/b8-7-.
What are the key properties of (3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde?
(3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde has a molecular weight of 137.14 g/mol, XLogP of 0.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-hydroxyiminocyclohexa-1,4-diene-1-carbaldehyde is sourced from PubChem (CID 126627046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).